1,2-diethylbenzene;2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)acetamide

C30H39N3O3 — CID 174576504

IUPAC1,2-diethylbenzene;2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)acetamide
SMILESCCc1ccccc1CC.COc1cc2c(cc1OC)C(C)N(CC(=O)NCc1ccccn1)CC2
InChIInChI=1S/C20H25N3O3.C10H14/c1-14-17-11-19(26-3)18(25-2)10-15(17)7-9-23(14)13-20(24)22-12-16-6-4-5-8-21-16;1-3-9-7-5-6-8-10(9)4-2/h4-6,8,10-11,14H,7,9,12-13H2,1-3H3,(H,22,24);5-8H,3-4H2,1-2H3
InChIKeyGTNBSDYLEANQCU-UHFFFAOYSA-N
MW489.66 g/mol
LogP5.15
Rot. Bonds8

About 1,2-diethylbenzene;2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)acetamide

1,2-diethylbenzene;2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 174576504) has the molecular formula C30H39N3O3 and a molecular weight of 489.66 g/mol. Its IUPAC name is 1,2-diethylbenzene;2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name1,2-diethylbenzene;2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)acetamide
PubChem CID174576504
Molecular FormulaC30H39N3O3
Molecular Weight489.66 g/mol
Exact Mass489.30
IUPAC Name1,2-diethylbenzene;2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)acetamide
SMILESCCc1ccccc1CC.COc1cc2c(cc1OC)C(C)N(CC(=O)NCc1ccccn1)CC2
InChIInChI=1S/C20H25N3O3.C10H14/c1-14-17-11-19(26-3)18(25-2)10-15(17)7-9-23(14)13-20(24)22-12-16-6-4-5-8-21-16;1-3-9-7-5-6-8-10(9)4-2/h4-6,8,10-11,14H,7,9,12-13H2,1-3H3,(H,22,24);5-8H,3-4H2,1-2H3
InChIKeyGTNBSDYLEANQCU-UHFFFAOYSA-N
XLogP5.15
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 73294134
N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-(pyridin-2-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 73292715
2-[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 92612141
2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 3130309
(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 41008588
2-[1-[(3,4-dimethoxyphenyl)methyl]-8-methoxy-5-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 22742529
N-benzyl-2-[6,7-dimethoxy-1-[(4-methoxy-3-pyrimidin-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 22742698
2-[1-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-8-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 10118789
2-[(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 3390089
2-[8-(2,2-difluoroethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 10230645
N-(3,4-dichlorophenyl)-2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 7680881
2-[6,7-dimethoxy-1-[(2,3,4-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(naphthalen-1-ylmethyl)acetamide
CID 22742713

Frequently Asked Questions

What is the IUPAC name of 1,2-diethylbenzene;2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of 1,2-diethylbenzene;2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)acetamide (CID 174576504) is 1,2-diethylbenzene;2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for 1,2-diethylbenzene;2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 1,2-diethylbenzene;2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)acetamide is CCc1ccccc1CC.COc1cc2c(cc1OC)C(C)N(CC(=O)NCc1ccccn1)CC2.
What is the InChIKey of 1,2-diethylbenzene;2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is GTNBSDYLEANQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3.C10H14/c1-14-17-11-19(26-3)18(25-2)10-15(17)7-9-23(14)13-20(24)22-12-16-6-4-5-8-21-16;1-3-9-7-5-6-8-10(9)4-2/h4-6,8,10-11,14H,7,9,12-13H2,1-3H3,(H,22,24);5-8H,3-4H2,1-2H3.
What are the key properties of 1,2-diethylbenzene;2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)acetamide?
1,2-diethylbenzene;2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 489.66 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethylbenzene;2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 174576504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).